4,6-dimethyl-5-[(3-methylphenyl)methyl]-2-oxo-1H-pyridine-3-carbonitrile

C16H16N2O — CID 3557159

IUPAC4,6-dimethyl-5-[(3-methylphenyl)methyl]-2-oxo-1H-pyridine-3-carbonitrile
SMILESCc1cccc(Cc2c(C)[nH]c(=O)c(C#N)c2C)c1
InChIInChI=1S/C16H16N2O/c1-10-5-4-6-13(7-10)8-14-11(2)15(9-17)16(19)18-12(14)3/h4-7H,8H2,1-3H3,(H,18,19)
InChIKeyZJQIAXZESQBAFQ-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.76
Rot. Bonds2

About 4,6-dimethyl-5-[(3-methylphenyl)methyl]-2-oxo-1H-pyridine-3-carbonitrile

4,6-dimethyl-5-[(3-methylphenyl)methyl]-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 3557159) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is 4,6-dimethyl-5-[(3-methylphenyl)methyl]-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4,6-dimethyl-5-[(3-methylphenyl)methyl]-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID3557159
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name4,6-dimethyl-5-[(3-methylphenyl)methyl]-2-oxo-1H-pyridine-3-carbonitrile
SMILESCc1cccc(Cc2c(C)[nH]c(=O)c(C#N)c2C)c1
InChIInChI=1S/C16H16N2O/c1-10-5-4-6-13(7-10)8-14-11(2)15(9-17)16(19)18-12(14)3/h4-7H,8H2,1-3H3,(H,18,19)
InChIKeyZJQIAXZESQBAFQ-UHFFFAOYSA-N
XLogP2.76
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-5-[(3-methylphenyl)methyl]-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 4,6-dimethyl-5-[(3-methylphenyl)methyl]-2-oxo-1H-pyridine-3-carbonitrile (CID 3557159) is 4,6-dimethyl-5-[(3-methylphenyl)methyl]-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4,6-dimethyl-5-[(3-methylphenyl)methyl]-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4,6-dimethyl-5-[(3-methylphenyl)methyl]-2-oxo-1H-pyridine-3-carbonitrile is Cc1cccc(Cc2c(C)[nH]c(=O)c(C#N)c2C)c1.
What is the InChIKey of 4,6-dimethyl-5-[(3-methylphenyl)methyl]-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is ZJQIAXZESQBAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O/c1-10-5-4-6-13(7-10)8-14-11(2)15(9-17)16(19)18-12(14)3/h4-7H,8H2,1-3H3,(H,18,19).
What are the key properties of 4,6-dimethyl-5-[(3-methylphenyl)methyl]-2-oxo-1H-pyridine-3-carbonitrile?
4,6-dimethyl-5-[(3-methylphenyl)methyl]-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 252.32 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-5-[(3-methylphenyl)methyl]-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 3557159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).